1. Files supplied.
   nmrccssfn.cpp - the example application
   nmrsoapfn.cpp - the servr functions used by the application.
   nmrsoapfn.h - the servr functions used by the application.
   nmrsoapif.h - the gSOAP interface file.
   makefile - a linux makefile.
2. Set up the soap structure.

   	soap_init(&g_soap);
   	soap_init2(&g_soap, SOAP_IO_KEEPALIVE, SOAP_IO_KEEPALIVE);
   

   We nned to server to stay alive until the disconnect call.
3. Get the command line arguments.
   Usual stuff.

   	for (int p = 2; p < argc; p=p+2){
   		if (strcmp(argv[p-1], "-p") == 0){
   			poption = atoi(argv[p]);
   		}
   		else if (strcmp(argv[p-1], "-s") == 0){
   			server = argv[p];
   		}
   		more lines
   

4. Set up the parameters.

   	// Remember this stuff between calls
   	int xnucleus = NUCLEUSC13;	// 1 = C13, 2 = O17, 3=N15, 4=F19, 5=P31, 6=B11 7=Si29
   	int proton =  HBITINC; 		// HBITCONF = conformer, HBITINC2 = increment3d, HBITINC = Increment 2d
   	int nconf = 0;			// remember the number of conformers for the call to get the conformer spectrum.
   	int h1solvent = eCDCl3;		// see protoninfo.h
   	int iconf = 0;			
   

   There are two proton methods. The usual combinations of options are: just 2d Inc or 2d and 3d Inc and Conformer, ie
   int proton = HBITINC // = Increment 2d
   int proton = HBITINC + HBITINC2 + HBITCONF; // 2d, 3d Inc and Conformer.
   The 2d method is much quicker but not as accurate. The 3d method also calculates the 'best' value.
5. Make a call to each function.
   These function calls encapsuate the complexities of the server. The only parameters you are likely to need are define by these funtions.

   	// Connect to the server and login. 
   	// The login function sets up the server address and port. 
   	// The server might be a url: www.nmrpreidction.com
   	// A servername define locally by a .hosts file
   	// or an IP address: 192.168.0.22
   
   	int istatus = nmrsoapfn_connect(server.c_str(), poption, xnucleus);
   	istatus = nmrsoapfn_login();
   
   	// Repeat these indented functions to predict a number of MOl file.
   	//
   		// read a mol file, one line per element.
   		struct ns__schararray armol;
   		nmrsoapfn_readMolFile(molefile.c_str(), armol);
   
   		// Set up the prediction parameters.
   		struct ns__sparam params;
   
   		// You can predict one x nucleus and proton in a single call.
   		istatus = nmrsoapfn_setpreditionparams(params, xnucleus, proton, h1solvent);
   
   		istatus = nmrsoapfn_predict(molfile.c_str(), params, armol);
   
   		// Get the results.
   		// To get the spectrum need to set the option here.
   		proton =  HBITINC + HBITINC2 + HBITCONF;
   		istatus = nmrsoapfn_results_full(op, nconf, xnucleus, proton);
   
   		iconf = 0; // get the 3d mol file for a particular conformer.
   		istatus = nmrsoapfn_3dmolfile(op, iconf);
   
   		iconf = nconf; // get the averaged conformer spectrum for the conformer method
   		// The spectrum for a particular conformer would be 0 to n-1.
   		istatus = nmrsoapfn_conformerspectrum(op, iconf);
   
   		iconf = nconf + 100; // get the averaged conformer spectrum for the increment method.
   		// The spectrum for a particular conformer would be 100 to 100 + n-1.
   		istatus = nmrsoapfn_conformerspectrum(op, iconf);
   
   	// These steps 'nmrsoapfn_predict' to 'nmrsoapfn_conformerspectrum' may repeated.
   	// logout and disconnect.
   	istatus = nmrsoapfn_logout();
   	istatus = nmrsoapfn_disconnect();
   
   

6. Application styles.
   Using the above application it would be very easy to write applications in a number of styles
   • A command line application called from a main app. The MOL file and other parameters could be passed n the command line, then the results file read.
   • A library function. The 'main' function could be re-written as a function call, passing the MOl filename or content as a paramters and returning the results in a structure.
   • A cgi type application, which returned the results in a web page.
   • A web service.

Links:

• NMRPredict. NMR Prediction for proton, carbon and other nuclei.
• Modgraph Home. Computer Software and Consultancy for the Pharmaceutical Industry.
• eMolecule. Find Suppliers and Information for over 6 Million Chemicals!
• Mestrelab Research. MNova - Join the Magnetic Revolution.
• Prof. Robien's online prediction. Web-based version of the CSEARCH.
• Prof. Robien's online spectral search. WebCSEARCH for PubChem: SAHO - Search.
• Annulenes_or_Pyridines. Using NMRPredict.
• Professor Ray Abraham.
• Stan Sykora.
• Prof. Ernö Pretsch.